An extended dead-end elimination algorithm to determine gap-free lists of low energy states

作者：Kloppmann Edda; Ullmann G Matthias; Becker Torsten^*

来源：Journal of Computational Chemistry, 2007, 28(14): 2325-2335.

DOI：10.1002/jcc.20749

• protein design
• homology modelling
• global energy minimum
• bacteriorhodopsin
• protonation state
• pH titration
• X-DEE
• dead-end elimination

Proteins are flexible systems and commonly populate several functionally important states. To understand protein function, these states and their energies have to be identified. We introduce an algorithm that allows the determination of a gap-free list of the low energy states. This algorithm is based on the dead-end elimination (DEE) theorem and is termed X-DEE (extended DEE). X-DEE is applicable to discrete systems whose state energy can be formulated as pairwise interaction between sites and their intrinsic energies. In this article, the computational performance of X-DEE is analyzed and discussed. X-DEE is implemented to determine the lowest energy protonation states of proteins, a problem to which DEE has not been applied so far. We use X-DEE to calculate a list of low energy protonation states for two bacteriorhodopsin structures that represent the first proton transfer step of the bacteriorhodopsin photocycle.

• 出版日期2007-11-15